a theoretical question on linear response function.

Deals with issues related to computation of optical spectra in reciprocal space: RPA, TDDFT, local field effects.

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chermisi
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Joined: Thu Sep 23, 2010 11:50 am

a theoretical question on linear response function.

Post by chermisi » Thu Oct 07, 2010 3:52 pm

Hi,
I have a theoretical question about the expression used by yambo to evaluate the response function.
I want to know if two mathematical expressions are equivalent, so I attach a pdf that contains these formula.
I want to calculate the real part of the response function at zero frequency and at different values of the transfer momentum.
However I get a real part of the response function monotonically increasing on increasing the transfer module, without any structure.
Moreover it seems to have a cuspid at the edge of the Brillouin zone.
Thanks
Daniele Chermisi PhD at Università di Roma "Sapienza"
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andrea marini
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Re: a theoretical question on linear response function.

Post by andrea marini » Thu Oct 07, 2010 4:25 pm

Dear Daniele, to answer your question try to work out a little bit Eq.1 by rearranging the second fraction of Eq. 2 using a k-> -k and k-> (k+q) transformations. As long as your system is not perturbed by a time-dependent perturbation or by a magnetic field this transformation should be correct. Then switch from T-ordered quantities (Eq.2) to causal by changing the sign of the small damping in the second (or first ? I do not remember) fraction.

At this point you should easily (?) prove that Eq. 1 and Eq 3 are equivalent. I did not do the math myself but I think this is the case.

If you will not have success we will try to do the math.

Cheers

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

chermisi
Posts: 3
Joined: Thu Sep 23, 2010 11:50 am

Re: a theoretical question on linear response function.

Post by chermisi » Sat Oct 09, 2010 10:26 am

Dear Andrea,
Thank you very much for your promt reply, I will try to do the math and let you know.
Thanks
Daniele Chermisi

chermisi
Posts: 3
Joined: Thu Sep 23, 2010 11:50 am

Re: a theoretical question on linear response function.

Post by chermisi » Wed Oct 13, 2010 1:22 pm

I tried to do the replacement k->k-q, but I have problems with the occupation number.
In fact, for finite temperatures f(k1)-f(k2) is different from f(k1)(1-f(k2)).
Thanks
Daniele Chermisi PhD at Università di Roma "Sapienza"

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andrea marini
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Re: a theoretical question on linear response function.

Post by andrea marini » Mon Oct 18, 2010 10:58 am

Dear Daniele, at the moment I am in Trieste for a Yambo school. Please send me a private E-mail and I will try to help you as soon as I will be back in Rome.

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

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andrea marini
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Re: a theoretical question on linear response function.

Post by andrea marini » Tue Nov 02, 2010 4:38 pm

Daniele, please send me an E-mail. I am back in Rome and I can try to help you.

Andrea
Andrea MARINI
Istituto di Struttura della Materia, CNR, (Italy)

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